3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol

C18H27N3O4 — CID 75453471

IUPAC3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
SMILESCOC(CN(CCCO)Cc1nc(CCc2ccccc2)no1)OC
InChIInChI=1S/C18H27N3O4/c1-23-18(24-2)14-21(11-6-12-22)13-17-19-16(20-25-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,18,22H,6,9-14H2,1-2H3
InChIKeyCHDJEAXUXXVRMH-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.66
Rot. Bonds12

About 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol

3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol (PubChem CID 75453471) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
PubChem CID75453471
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
SMILESCOC(CN(CCCO)Cc1nc(CCc2ccccc2)no1)OC
InChIInChI=1S/C18H27N3O4/c1-23-18(24-2)14-21(11-6-12-22)13-17-19-16(20-25-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,18,22H,6,9-14H2,1-2H3
InChIKeyCHDJEAXUXXVRMH-UHFFFAOYSA-N
XLogP1.66
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol with MolForge

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Related Compounds

3-[N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]anilino]propan-1-ol
CID 111860036
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-(2-hydroxyethyl)amino]propan-1-ol
CID 111112469
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-N-(2-phenylethyl)propan-1-amine
CID 120751143
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
N'-benzyl-N'-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]propane-1,3-diamine
CID 107366992
3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol
CID 124738075
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine;hydrochloride
CID 119947668
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350181
2-[benzyl-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
CID 111432014
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335871
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol (CID 75453471) is 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol is COC(CN(CCCO)Cc1nc(CCc2ccccc2)no1)OC.
What is the InChIKey of 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol?
The InChIKey is CHDJEAXUXXVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-23-18(24-2)14-21(11-6-12-22)13-17-19-16(20-25-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,18,22H,6,9-14H2,1-2H3.
What are the key properties of 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol?
3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol has a molecular weight of 349.43 g/mol, XLogP of 1.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol is sourced from PubChem (CID 75453471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).